CID 139594395

2-(7-chloro-perfluoroheptoxy)-perfluoroethanesulfonic acid

Structural Information

Molecular Formula
C9HClF18O4S
SMILES
C(C(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F
InChI
InChI=1S/C9HClF18O4S/c10-6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)32-8(25,26)9(27,28)33(29,30)31/h(H,29,30,31)
InChIKey
BPKLDJPVABGUPE-UHFFFAOYSA-N
Compound name
2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

581.89966 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.906936 170.5
[M+Na]+ 604.888878 173.2
[M-H]- 580.892384 179.7
[M+NH4]+ 599.933483 181.3
[M+K]+ 620.862818 183.7
[M+H-H2O]+ 564.896920 158.0
[M+HCOO]- 626.897861 190.8
[M+CH3COO]- 640.913511 240.8
[M+Na-2H]- 602.874326 169.8
[M]+ 581.89911142 174.7
[M]- 581.90020858 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.